4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile

C18H22N6 — CID 112914293

IUPAC4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCN1CCN(c2cc(C)nc(Nc3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C18H22N6/c1-3-23-8-10-24(11-9-23)17-12-14(2)20-18(22-17)21-16-6-4-15(13-19)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyPWAUEYKLIWECPM-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.54
Rot. Bonds4

About 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 112914293) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID112914293
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCCN1CCN(c2cc(C)nc(Nc3ccc(C#N)cc3)n2)CC1
InChIInChI=1S/C18H22N6/c1-3-23-8-10-24(11-9-23)17-12-14(2)20-18(22-17)21-16-6-4-15(13-19)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22)
InChIKeyPWAUEYKLIWECPM-UHFFFAOYSA-N
XLogP2.54
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Revaprazan
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4-[[4-[4-(2-Cyanoethyl)-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270788
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
CID 75815440
2-N-benzyl-4-N-butyl-6-methylpyrimidine-2,4-diamine
CID 659917
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile (CID 112914293) is 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is CCN1CCN(c2cc(C)nc(Nc3ccc(C#N)cc3)n2)CC1.
What is the InChIKey of 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PWAUEYKLIWECPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-3-23-8-10-24(11-9-23)17-12-14(2)20-18(22-17)21-16-6-4-15(13-19)5-7-16/h4-7,12H,3,8-11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 322.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 112914293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).